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Ethyl Isobutyrate
CAS: 97-62-1 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-62-1
Molecular Formula:
C6H12O2
Molecular Weight:
116.15999999999998 g/mol
Names and Synonyms:
Ethyl Isobutyrate
Ethyl 2-methyl-1-propanoate
NSC 97194
2-Methylpropionic acid ethyl ester
2-Methylpropanoic acid ethyl ester
Ethyl 2,2-dimethylacetate
Ethyl isobutanoate
Ethyl 2-methylpropionate
Ethyl 2-methylpropanoate
Ethyl isobutyrate
Isobutyric acid, ethyl ester
Propanoic acid, 2-methyl-, ethyl ester
Identifiers:
SMILES:
CCOC(=O)C(C)C
InChI:
InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.16 g/mol | Legacy Database |
| density | 0.85 g/cm³ | Legacy Database |
| cas-boiling-point | 110.1 °C None | Legacy Database |
| cas-canonical-smile | O=C(OCC)C(C)C None | Legacy Database |
| cas-density | 0.84760 g/cm3 @ Temp: 40 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c1-4-8-6(7)5(2)3/h5H,4H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WDAXFOBOLVPGLV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -88.2 °C None | Legacy Database |
| cas-name | Ethyl isobutyrate None | Legacy Database |
| LogP | 1.2055 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.470999999999982 | RDKit |
